Pore Topology Analysis in Porous Molecular Systems

Abstract

Porous molecular materials are constructed from molecules that assemble in the solid-state such that there are cavities or an interconnected pore network. It is challenging to control the assembly of these systems, as the interactions between the molecules are generally weak, and subtle changes in the molecular structure can lead to vastly different intermolecular interactions and subsequently different crystal packing arrangements. Similarly, the use of different solvents for crystallisation, or the introduction of solvent vapour, can result in different polymorphs and pore networks being formed. It is difficult to uniquely describe the pore networks formed, and thus we analysed 1033 crystal structures of porous molecular systems to determine the underlying topology of their void spaces and potential guest diffusion networks. Material-agnostic topology definitions are applied. We use the underlying topological nets to examine whether it is possible to apply isoreticular design principles to porous molecular materials. Overall, our automatic analysis of a large data set gives us the opportunity to gain a general insight into the relationships between molecular topologies and the topological nets of their pore network. We show that while porous molecular systems tend to pack similarly to non-porous molecules, the topologies of their pore distributions resemble those of more prominent porous materials, such as MOFs and COFs.

Pore topology analysis in porous molecular systems

“…The Python code used to extract the structures from the CSD and run the analysis is freely available online at https://github.com/andrewtarzia/cage_ collect/. The topological analysis of all database structures is included as a spreadsheet and all have been archived within the Zenodo repository: DOI:10.5281/zenodo.7362554 [67].…”